Chemical ID: 7004598

c1ccc(cc1)Cn2c(nsc2=NC(=Nc3ccccc3)c4ccccc4)CCl
Chemical ID:
7004598
Name [?]:
4-benzyl-3-(chloromethyl)-N-(phenyl-phenylimino-methyl)-1,2,4-thiadiazol-5-imine
SMILES [?]:
c1ccc(cc1)Cn2c(nsc2=NC(=Nc3ccccc3)c4ccccc4)CCl
InChi [?]:
InChI=1/C23H19ClN4S/c24-16-21-27-29-23(28(21)17-18-10-4-1-5-11-18)26-22(19-12-6-2-7-13-19)25-20-14-8-3-9-15-20/h1-15H,16-17H2
InChi Info:
AuxInfo=1/0/N:1,25,19,2,6,24,26,18,20,3,5,23,27,17,21,28,7,4,22,16,9,14,12,29,15,13,10,8,11/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCCCCCCCNCNSCNCNCCCCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8s11;w12;s13;w14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;d22s26;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19ClN4S
All Atoms:48
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.8819
Area:554.862
Solvation:-1.98962
Coulombic:-28.7215
Bond Count [?]
All:32
Single:20
Double:12
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:418.943
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.2
LogP (Chemaxon):7.21

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Descriptor Annotations

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